CID 44595848

Cnv-2197944

Structural Information

Molecular Formula
C19H20F3N3O3S
SMILES
C[C@H]1CN(CCN1C(=O)C2=C(N=CC=C2)C)S(=O)(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
InChIKey
BLFJGFDZMABYMY-ZDUSSCGKSA-N
Compound name
(2-methylpyridin-3-yl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

427.11774 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12502 197.8
[M+Na]+ 450.10696 205.2
[M-H]- 426.11046 199.3
[M+NH4]+ 445.15156 203.6
[M+K]+ 466.08090 198.8
[M+H-H2O]+ 410.11500 185.3
[M+HCOO]- 472.11594 202.3
[M+CH3COO]- 486.13159 222.7
[M+Na-2H]- 448.09241 196.8
[M]+ 427.11719 194.1
[M]- 427.11829 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe